Materials discovery

Harmon, L. (2003) Experiment planning for combinatorial materials discovery. J. Mater. ScL, 38, 4479. 

Combinatorial synthesis for drug screening and materials discovery... 

Unfortunately, rational approaches do not work with all types of chemistry. The rational approach has achieved fewer successes in materials discovery than in pharmaceuticals. 

This should come as no surprise, since the physical behavior of materials is non-linear and unpredictable, especially when materials are formulated or in combination. Two examples will suffice high temperature ceramic superconductors and insulators above their critical temperatures or at non-ideal stoichiometries composite structures may show several times the strength or impact resistance than would be expected from their component materials. Materials discovery will always require a good deal of trial and error, factors that may be mitigated by techniques that permit the simultaneous synthesis of large numbers of materials, followed by rapid or parallel screening for desired properties. 

While producing samples more efficiently is one aspect which can lead to more efficient materials discovery efforts, efficient characterization is also needed. In his 1970 paper, [1] Hanak spoke to the issue of materials testing and evaluation. He discussed advances in the measurement of a number of chemical, physical and mechanical properties, measurements which must be tailored to the specific materials problem under investigation. Ultimately it was difficulties in characterization that limited the impact of these approaches. Computers were not yet commonly available, and automated sample evaluation methods remained to be developed. 

While these more efficient materials synthesis approaches were exploited in some laboratories, traditional one-sample-at-a-time methods have persisted generally. Often this is appropriate because the intense testing regimens that the samples are being subjected to take much longer than the synthetic step. Improving the speed of the synthetic step alone would have little effect on the overall progress of materials discovery. 

Fig. 10.4 Diagram outlining criteria for successful use of high-throughput synthesis/screening approaches to materials discovery and exploration.

Other scientists besides biomedical researchers have employed combinatorial chemistry. In 1995, X.-D. Xiang and Peter G. Schultz, then at the University of California, Berkeley, and their colleagues published a paper in Science describing a pioneering application of this technique in materials research. As described in A Combinatorial Approach to Materials Discovery, Schultz and his colleagues performed parallel synthesis—a lot of reactions at the same time—to make an ar-... 

Xiang, X.-D., Xiaodong Sun, Gabriel Briceno. Yulin Lou, Kai-An Wang, Hauyee Chang, William G. Wallace-Freedman, et al. A Combinatorial Approach to Materials Discovery. Science 268 (June 23, 1995) 1,738-1,740. The researchers performed parallel synthesis to make an array of different combinations of elements such as bismuth, strontium, barium, yttrium, oxygen, and others. 

Catalysis development and understanding are essential to most chemical synthesis advances and therefore require new materials able to steer the reactions towards identified target products. Because the topic of chemical synthesis is so broad and catalysis is so crucial to chemical synthesis, a significantly higher speed and efficiency in new materials discovery and process optimisation is required today to ... 

The early world of materials discovery consisted solely of empirical observations, without an understanding of the relationship between material structure and properties. Each civilization had specific needs e.g., materials for shelter, clothing, warfare), and adapted whatever materials were available at the time to address these desires. Although this suitably addressed whatever issues were of societal concern at the time, such a trial-and-error manner of materials design resulted in slow growth. 

For HT experimentation as depicted in Figure 3 to be effective, the entire work-flow for catalyst discoveries has to be developed around relatively new principles for materials discovery, such as automatization, miniaturization, high-throughput analysis, and efficient data administration. 

Cohan, P. E., Combinatorial materials science applied - mini case studies, lessons and strategies, In Combi 2002 - the 4th Annual International Symposium on Combinatorial Approaches for New Materials Discovery, Knowledge Foundation Arlington, VA, 2002... 

McFarland EW, Weinberg WH. Combinatorial approaches to material discovery. Trends Biotechnol 1999 17 107-15. 

The bedrocks of the theoretical and computational methods that allow study of relationships between molecular and mesoscopic scale events and system properties are quantum and statistical mechanics. Thus, this volume comprises chapters that describe the development and application of quantum and statistical mechanical methods to various problems of technological relevance. The application areas include catalysis and reaction engineering, processing of materials for microelectronic applications, polymer science and engineering, fluid phase equilibrium, and combinatorial methods for materials discovery. The theoretical methods that are discussed in the various... 

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